USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 50 hydrogens (18 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLN H1 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 1 GLN H2 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 4 DPR H : A 4 DPR N : A 3 PRO C :(H bumps) USER MOD NoAdj-H: A 6 DTH HN2 : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 6 DTH H : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DAS H2 : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD NoAdj-H: A 7 DAS H : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD Single : A 1 GLN : amide:sc= 0.611 K(o=0.61,f=-0.039) USER MOD Single : A 1 GLN N :NH3+ -159:sc= -0.121 (180deg=-0.727) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 180:sc= 0 USER MOD Single : A 7 DAS OD2 : rot 174:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.736 21.027 21.938 1.00 0.00 N ATOM 2 CA GLN A 1 42.149 19.745 21.406 1.00 0.00 C ATOM 3 C GLN A 1 41.737 18.586 22.305 1.00 0.00 C ATOM 4 O GLN A 1 42.095 17.439 22.070 1.00 0.00 O ATOM 5 CB GLN A 1 43.671 19.765 21.295 1.00 0.00 C ATOM 6 CG GLN A 1 44.223 20.909 20.442 1.00 0.00 C ATOM 7 CD GLN A 1 43.862 20.776 18.971 1.00 0.00 C ATOM 8 OE1 GLN A 1 44.068 19.730 18.356 1.00 0.00 O ATOM 9 NE2 GLN A 1 43.317 21.824 18.359 1.00 0.00 N ATOM 0 H3 GLN A 1 41.707 21.728 21.171 1.00 0.00 H new ATOM 0 HA GLN A 1 41.667 19.595 20.440 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.096 19.835 22.296 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.006 18.818 20.873 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.839 21.856 20.821 1.00 0.00 H new ATOM 0 HG3 GLN A 1 45.308 20.941 20.544 1.00 0.00 H new ATOM 0 HE21 GLN A 1 43.150 22.687 18.877 1.00 0.00 H new ATOM 0 HE22 GLN A 1 43.066 21.765 17.372 1.00 0.00 H new ATOM 18 N ASP A 2 40.929 18.795 23.357 1.00 0.00 N ATOM 19 CA ASP A 2 40.433 17.696 24.169 1.00 0.00 C ATOM 20 C ASP A 2 38.999 17.344 23.795 1.00 0.00 C ATOM 21 O ASP A 2 38.234 18.261 23.492 1.00 0.00 O ATOM 22 CB ASP A 2 40.465 18.068 25.641 1.00 0.00 C ATOM 23 CG ASP A 2 41.834 18.535 26.125 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.841 17.812 26.045 1.00 0.00 O ATOM 25 OD2 ASP A 2 41.774 19.644 26.718 1.00 0.00 O1- ATOM 0 H ASP A 2 40.611 19.717 23.657 1.00 0.00 H new ATOM 0 HA ASP A 2 41.079 16.837 23.985 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.736 18.858 25.823 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.155 17.206 26.232 1.00 0.00 H new ATOM 30 N PRO A 3 38.448 16.126 23.726 1.00 0.00 N ATOM 31 CA PRO A 3 37.142 15.772 23.225 1.00 0.00 C ATOM 32 C PRO A 3 36.083 16.037 24.282 1.00 0.00 C ATOM 33 O PRO A 3 36.346 15.882 25.473 1.00 0.00 O ATOM 34 CB PRO A 3 37.164 14.303 22.786 1.00 0.00 C ATOM 35 CG PRO A 3 38.198 13.701 23.733 1.00 0.00 C ATOM 36 CD PRO A 3 39.125 14.877 24.020 1.00 0.00 C ATOM 0 HA PRO A 3 36.888 16.387 22.361 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.188 13.831 22.895 1.00 0.00 H new ATOM 0 HB3 PRO A 3 37.456 14.194 21.741 1.00 0.00 H new ATOM 0 HG2 PRO A 3 37.737 13.319 24.644 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.731 12.869 23.272 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.436 14.859 25.065 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.029 14.793 23.417 1.00 0.00 H new HETATM 44 N DPR A 4 34.874 16.456 23.870 1.00 0.00 N HETATM 45 CA DPR A 4 33.759 16.876 24.689 1.00 0.00 C HETATM 46 CB DPR A 4 32.604 17.231 23.754 1.00 0.00 C HETATM 47 CG DPR A 4 32.905 16.194 22.666 1.00 0.00 C HETATM 48 CD DPR A 4 34.406 16.411 22.495 1.00 0.00 C HETATM 49 C DPR A 4 33.956 18.080 25.590 1.00 0.00 C HETATM 50 O DPR A 4 33.002 18.756 25.975 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.665 15.179 22.981 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.350 16.382 21.747 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.624 17.336 21.961 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.872 15.601 21.934 1.00 0.00 H new HETATM 0 HB3 DPR A 4 31.625 17.097 24.214 1.00 0.00 H new HETATM 0 HB2 DPR A 4 32.648 18.258 23.390 1.00 0.00 H new HETATM 0 HA DPR A 4 33.593 16.032 25.359 1.00 0.00 H new ATOM 58 N LYS A 5 35.202 18.437 25.904 1.00 0.00 N ATOM 59 CA LYS A 5 35.687 19.586 26.647 1.00 0.00 C ATOM 60 C LYS A 5 35.987 20.762 25.720 1.00 0.00 C ATOM 61 O LYS A 5 35.624 21.866 26.110 1.00 0.00 O ATOM 62 CB LYS A 5 36.905 19.191 27.475 1.00 0.00 C ATOM 63 CG LYS A 5 37.028 20.129 28.664 1.00 0.00 C ATOM 64 CD LYS A 5 38.057 19.580 29.648 1.00 0.00 C ATOM 65 CE LYS A 5 37.814 19.986 31.100 1.00 0.00 C ATOM 66 NZ LYS A 5 39.028 19.751 31.904 1.00 0.00 N1+ ATOM 0 H LYS A 5 35.983 17.853 25.604 1.00 0.00 H new ATOM 0 HA LYS A 5 34.904 19.918 27.329 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.808 18.161 27.818 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.806 19.240 26.864 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.326 21.122 28.327 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.061 20.237 29.156 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.061 18.492 29.583 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.048 19.921 29.348 1.00 0.00 H new ATOM 0 HE2 LYS A 5 37.534 21.038 31.149 1.00 0.00 H new ATOM 0 HE3 LYS A 5 36.981 19.415 31.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 38.851 20.031 32.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.277 18.742 31.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 39.813 20.314 31.520 1.00 0.00 H new HETATM 80 N DTH A 6 36.653 20.588 24.580 1.00 0.00 N HETATM 81 CA DTH A 6 36.915 21.616 23.600 1.00 0.00 C HETATM 82 CB DTH A 6 36.202 21.249 22.311 1.00 0.00 C HETATM 83 CG2 DTH A 6 34.835 20.577 22.434 1.00 0.00 C HETATM 84 OG1 DTH A 6 36.062 22.503 21.665 1.00 0.00 O HETATM 85 C DTH A 6 38.416 21.820 23.407 1.00 0.00 C HETATM 86 O DTH A 6 39.221 21.045 23.927 1.00 0.00 O HETATM 0 HG23 DTH A 6 34.937 19.642 22.985 1.00 0.00 H new HETATM 0 HG22 DTH A 6 34.151 21.238 22.966 1.00 0.00 H new HETATM 0 HG21 DTH A 6 34.440 20.370 21.439 1.00 0.00 H new HETATM 0 HG1 DTH A 6 35.607 22.379 20.806 1.00 0.00 H new HETATM 0 HB DTH A 6 36.781 20.489 21.787 1.00 0.00 H new HETATM 0 HA DTH A 6 36.527 22.574 23.947 1.00 0.00 H new HETATM 94 N DAS A 7 38.851 22.851 22.684 1.00 0.00 N HETATM 95 CA DAS A 7 40.216 22.959 22.214 1.00 0.00 C HETATM 96 C DAS A 7 40.680 21.695 21.489 1.00 0.00 C HETATM 97 O DAS A 7 40.011 21.333 20.521 1.00 0.00 O HETATM 98 CB DAS A 7 40.299 24.195 21.318 1.00 0.00 C HETATM 99 CG DAS A 7 41.737 24.423 20.897 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.034 24.068 19.732 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.582 24.836 21.726 1.00 0.00 O HETATM 0 HD2 DAS A 7 43.472 24.829 21.317 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.669 24.062 20.439 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.923 25.068 21.851 1.00 0.00 H new HETATM 0 HA DAS A 7 40.891 23.066 23.063 1.00 0.00 H new TER 106 DAS A 7